Dear Fadil,
EhEngyXd select the transitions in a range of energies defined as E_empty-E_occupied. Maybe it can be used to select intra or inter band transitions, but this actually depends on the band structure, ie if such transitions are sufficiently separated in energy.
Best,
Daniele
on RPA for metallic systems
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
- Daniele Varsano
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Re: on RPA for metallic systems
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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- Posts: 18
- Joined: Thu Dec 14, 2023 5:03 am
Re: on RPA for metallic systems
Dear Daniele,
I want to use yambo to get the screened Coulomb interaction matrix W for a 3D metallic material from RPA calculation.
I used "yambo -F RPA.in -V RL -o c -k hartree" to generate the input file for RPA calculation, but there had no dielectric function matrix in the SAVE folder. How can I obtain this?
As far as I known, only static and dynamic calculation with "-X" would produce dielectric function matrix em1s/em1d, am I right?
Could you give me some advice?
Best,
Haozhe
I want to use yambo to get the screened Coulomb interaction matrix W for a 3D metallic material from RPA calculation.
I used "yambo -F RPA.in -V RL -o c -k hartree" to generate the input file for RPA calculation, but there had no dielectric function matrix in the SAVE folder. How can I obtain this?
As far as I known, only static and dynamic calculation with "-X" would produce dielectric function matrix em1s/em1d, am I right?
Could you give me some advice?
Best,
Haozhe
PhD Candidate
Department of Physics
Fudan University
China
Department of Physics
Fudan University
China
- Daniele Varsano
- Posts: 3955
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: on RPA for metallic systems
Dear Haozhe,
you can calculate both static and dynamic dielectric matrix.
You need to generate the input file using :
> yambo -X s #for static screening
> yambo -X d # for dynamical screening
You will have a different database for each q point you select in the input file.
Best,
Daniele
you can calculate both static and dynamic dielectric matrix.
You need to generate the input file using :
> yambo -X s #for static screening
> yambo -X d # for dynamical screening
You will have a different database for each q point you select in the input file.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/